| General Information | |
|---|---|
| ZINC ID | ZINC000299836271 |
| Molecular Weight (Da) | 405 |
| SMILES | CC(C)(C)Cc1nc2cc(S(=O)(=O)C3CN(C(N)=O)C3)ccc2n1CC1CC1 |
| Molecular Formula | C20N4O3S1 |
| Action | Agonist |
| Physicochemical Details | |
|---|---|
| Molar Refractivity | 106.574 |
| HBA | 4 |
| HBD | 1 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 28 |
| LogP | 3.223 |
| Activity (Ki) in nM | 1.202 |
| Polar Surface Area (PSA) | 106.67 |
| Pharmacokinetic Properties (AdmetSAR) | |
|---|---|
| Human intestinal absorption | + |
| Caco-2 | - |
| Blood brain barrier | + |
| P-glycoprotein inhibitior | - |
| P-glycoprotein substrate | + |
| Cyp3a4 substrate | + |
| Cyp2c9 substrate | - |
| Cyp2d6 substrate | - |
| Cyp3a4 inhibition | - |
| Cyp2c9 inhibition | - |
| Cyp2c19 inhibition | - |
| Cyp2d6 inhibition | - |
| Cyp1a2 inhibition | - |
| Acute oral toxicity | - |
| Carcinogenicity (binary) | - |
| Ames mutagenesis | - |
| Human ether-a-go-go-related gene inhibition | + |
| Biodegradation | - |
| Glucocorticoid receptor binding | + |
| Thyroid receptor binding | - |
| Androgen receptor binding | + |
| Plasma protein binding | 0.29 |
| Pharmacokinetic Properties (SwissADME) | |
|---|---|
| Number of aromatic heavy atoms | 9 |
| Fraction csp3 | 0.6 |
| Ilogp | 2.64 |
| Xlogp3 | 2.14 |
| Wlogp | 3.21 |
| Mlogp | 2.38 |
| Silicos-it log p | 1.63 |
| Consensus log p | 2.4 |
| Esol log s | -3.47 |
| Esol solubility (mg/ml) | 0.136 |
| Esol solubility (mol/l) | 0.000337 |
| Esol class | Soluble |
| Ali log s | -4.01 |
| Ali solubility (mg/ml) | 0.0394 |
| Ali solubility (mol/l) | 0.0000973 |
| Ali class | Moderately |
| Silicos-it logsw | -4.07 |
| Silicos-it solubility (mg/ml) | 0.0341 |
| Silicos-it solubility (mol/l) | 0.0000843 |
| Silicos-it class | Moderately soluble |
| Pgp substrate | |
| Log kp (cm/s) | -7.25 |
| Lipinski number of violations | 0 |
| Ghose number of violations | 0 |
| Veber number of violations | 0 |
| Egan number of violations | 0 |
| Muegge number of violations | 0 |
| Bioavailability score | 0.55 |
| Pains number of alerts | 0 |
| Brenk number of alerts | 0 |
| Leadlikeness number of violations | 1 |
| Synthetic accessibility | 3.35 |
| Pharmacokinetic Properties (ADMETLab) | |
|---|---|
| Logs | -3.61 |
| Logd | 2.429 |
| Logp | 2.647 |
| F (20%) | 0.002 |
| F (30%) | 0.001 |
| Mdck | 2.85E-05 |
| Ppb | 0.5715 |
| Vdss | 1.391 |
| Fu | 0.389 |
| Cyp1a2-inh | 0.057 |
| Cyp1a2-sub | 0.101 |
| Cyp2c19-inh | 0.672 |
| Cyp2c19-sub | 0.435 |
| Cl | 2.641 |
| T12 | 0.12 |
| H-ht | 0.952 |
| Dili | 0.985 |
| Roa | 0.841 |
| Fdamdd | 0.942 |
| Skinsen | 0.031 |
| Ec | 0.003 |
| Ei | 0.008 |
| Respiratory | 0.449 |
| Bcf | 0.322 |
| Igc50 | 2.583 |
| Lc50 | 3.193 |
| Lc50dm | 3.78 |
| Nr-ar | 0.24 |
| Nr-ar-lbd | 0.018 |
| Nr-ahr | 0.102 |
| Nr-aromatase | 0.008 |
| Nr-er | 0.159 |
| Nr-er-lbd | 0.031 |
| Nr-ppar-gamma | 0.125 |
| Sr-are | 0.321 |
| Sr-atad5 | 0.003 |
| Sr-hse | 0.059 |
| Sr-mmp | 0.323 |
| Sr-p53 | 0.012 |
| Vol | 395.935 |
| Dense | 1.021 |
| Flex | 0.35 |
| Nstereo | 0 |
| Nongenotoxic carcinogenicity | 0 |
| Ld50 oral | 0 |
| Genotoxic carcinogenicity mutagenicity | 0 |
| Surechembl | 0 |
| Nonbiodegradable | 1 |
| Skin sensitization | 1 |
| Acute aquatic toxicity | 0 |
| Toxicophores | 3 |
| Qed | 0.828 |
| Synth | 2.815 |
| Fsp3 | 0.6 |
| Mce-18 | 64.125 |
| Natural product-likeness | -1.439 |
| Alarm nmr | 1 |
| Bms | 0 |
| Chelating | 0 |
| Pfizer | 0 |
| Gsk | Rejected |
| Goldentriangle | Accepted |